2-amino-3-[[2-[(Z)-7-[4,6-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C44H80NO14P — CID 138124424

IUPAC2-amino-3-[[2-[(Z)-7-[4,6-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCC/C=C\CC1C(O)CC(O)OC1/C=C/C(O)CCCCC
InChIInChI=1S/C44H80NO14P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-27-41(48)55-32-36(33-56-60(53,54)57-34-38(45)44(51)52)58-42(49)28-24-20-19-22-26-37-39(47)31-43(50)59-40(37)30-29-35(46)25-21-6-4-2/h19,22,29-30,35-40,43,46-47,50H,3-18,20-21,23-28,31-34,45H2,1-2H3,(H,51,52)(H,53,54)/b22-19-,30-29+
InChIKeyBAVKJNLFYDKYRL-SZXPTWDZSA-N
MW878.09 g/mol
LogP7.95
Rot. Bonds38

About 2-amino-3-[[2-[(Z)-7-[4,6-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

2-amino-3-[[2-[(Z)-7-[4,6-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 138124424) has the molecular formula C44H80NO14P and a molecular weight of 878.09 g/mol. Its IUPAC name is 2-amino-3-[[2-[(Z)-7-[4,6-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name2-amino-3-[[2-[(Z)-7-[4,6-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
PubChem CID138124424
Molecular FormulaC44H80NO14P
Molecular Weight878.09 g/mol
Exact Mass877.53
IUPAC Name2-amino-3-[[2-[(Z)-7-[4,6-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCC/C=C\CC1C(O)CC(O)OC1/C=C/C(O)CCCCC
InChIInChI=1S/C44H80NO14P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-27-41(48)55-32-36(33-56-60(53,54)57-34-38(45)44(51)52)58-42(49)28-24-20-19-22-26-37-39(47)31-43(50)59-40(37)30-29-35(46)25-21-6-4-2/h19,22,29-30,35-40,43,46-47,50H,3-18,20-21,23-28,31-34,45H2,1-2H3,(H,51,52)(H,53,54)/b22-19-,30-29+
InChIKeyBAVKJNLFYDKYRL-SZXPTWDZSA-N
XLogP7.95
TPSA241.60 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds38
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500878.09
LogP ≤ 57.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-amino-3-[[2-[(Z)-7-[4,6-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid with MolForge

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Related Compounds

(2S)-2-amino-3-[[(2R)-3-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 156985852
(2S)-2-amino-3-[[(2R)-3-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 156985956
[(2R)-1-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] icosanoate
CID 156968007
[(2R)-1-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] octadecanoate
CID 156966968
[(2R)-1-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-icos-11-enoate
CID 156968111
[2-[(Z)-7-[4,6-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] hexadecanoate
CID 138243603
(2S)-2-amino-3-[[(2R)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-docosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 156986259
(2S)-2-amino-3-[[(2R)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 156984700
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
CID 156987312
(2S)-2-amino-3-[[(2R)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 156985532
(2S)-2-amino-3-[[(2R)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 156984909
[(2R)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] 22-methyltricosanoate
CID 156975581

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[2-[(Z)-7-[4,6-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The IUPAC name of 2-amino-3-[[2-[(Z)-7-[4,6-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 138124424) is 2-amino-3-[[2-[(Z)-7-[4,6-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.
What is the SMILES notation for 2-amino-3-[[2-[(Z)-7-[4,6-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The canonical SMILES for 2-amino-3-[[2-[(Z)-7-[4,6-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCC/C=C\CC1C(O)CC(O)OC1/C=C/C(O)CCCCC.
What is the InChIKey of 2-amino-3-[[2-[(Z)-7-[4,6-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The InChIKey is BAVKJNLFYDKYRL-SZXPTWDZSA-N. The full InChI is InChI=1S/C44H80NO14P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-27-41(48)55-32-36(33-56-60(53,54)57-34-38(45)44(51)52)58-42(49)28-24-20-19-22-26-37-39(47)31-43(50)59-40(37)30-29-35(46)25-21-6-4-2/h19,22,29-30,35-40,43,46-47,50H,3-18,20-21,23-28,31-34,45H2,1-2H3,(H,51,52)(H,53,54)/b22-19-,30-29+.
What are the key properties of 2-amino-3-[[2-[(Z)-7-[4,6-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
2-amino-3-[[2-[(Z)-7-[4,6-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 878.09 g/mol, XLogP of 7.95, 38 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[2-[(Z)-7-[4,6-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 138124424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).